2-nitro-5-(trifluoromethoxy)benzaldehyde

C8H4F3NO4 — CID 162535108

IUPAC2-nitro-5-(trifluoromethoxy)benzaldehyde
SMILESO=Cc1cc(OC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H4F3NO4/c9-8(10,11)16-6-1-2-7(12(14)15)5(3-6)4-13/h1-4H
InChIKeyHKDBSQIAQJAMDF-UHFFFAOYSA-N
MW235.12 g/mol
LogP2.31
Rot. Bonds3

About 2-nitro-5-(trifluoromethoxy)benzaldehyde

2-nitro-5-(trifluoromethoxy)benzaldehyde (PubChem CID 162535108) has the molecular formula C8H4F3NO4 and a molecular weight of 235.12 g/mol. Its IUPAC name is 2-nitro-5-(trifluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name2-nitro-5-(trifluoromethoxy)benzaldehyde
PubChem CID162535108
Molecular FormulaC8H4F3NO4
Molecular Weight235.12 g/mol
Exact Mass235.01
IUPAC Name2-nitro-5-(trifluoromethoxy)benzaldehyde
SMILESO=Cc1cc(OC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H4F3NO4/c9-8(10,11)16-6-1-2-7(12(14)15)5(3-6)4-13/h1-4H
InChIKeyHKDBSQIAQJAMDF-UHFFFAOYSA-N
XLogP2.31
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-nitro-5-(trifluoromethoxy)benzaldehyde
CID 139023987
5-(2-chloroethoxy)-2-nitrobenzaldehyde
CID 14177143
2-nitro-5-(trifluoromethoxy)benzonitrile
CID 45073540
2-methoxy-1-nitro-4-(trifluoromethoxy)benzene
CID 53417127
2-nitro-1-[(E)-prop-1-enyl]-4-(trifluoromethoxy)benzene
CID 11817469
5-(2-methylpropoxy)-2-nitrobenzaldehyde
CID 21469084
N-methyl-2-nitro-5-(trifluoromethoxy)benzamide
CID 157375550
[2-nitro-4-(trifluoromethoxy)phenyl]hydrazine
CID 118835724
[2-nitro-4-(trifluoromethoxy)phenyl]methanol
CID 171028713
5-[2-(dimethylamino)ethoxy]-2-nitrobenzaldehyde
CID 11708505
6-formyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969878
2-nitro-5-sulfanylbenzaldehyde
CID 54341187

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(trifluoromethoxy)benzaldehyde?
The IUPAC name of 2-nitro-5-(trifluoromethoxy)benzaldehyde (CID 162535108) is 2-nitro-5-(trifluoromethoxy)benzaldehyde.
What is the SMILES notation for 2-nitro-5-(trifluoromethoxy)benzaldehyde?
The canonical SMILES for 2-nitro-5-(trifluoromethoxy)benzaldehyde is O=Cc1cc(OC(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-(trifluoromethoxy)benzaldehyde?
The InChIKey is HKDBSQIAQJAMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO4/c9-8(10,11)16-6-1-2-7(12(14)15)5(3-6)4-13/h1-4H.
What are the key properties of 2-nitro-5-(trifluoromethoxy)benzaldehyde?
2-nitro-5-(trifluoromethoxy)benzaldehyde has a molecular weight of 235.12 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(trifluoromethoxy)benzaldehyde is sourced from PubChem (CID 162535108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).